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        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
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        Exclude_Hydrogens_annealWithBondGraph
        FitPartialCharges_GlobalError
        Fix_BoundInBox_CenterInBox_MoleculeActions
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        Fix_ChronosMutex
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        Fix_IndependentFragmentGrids
        Fix_ParseParticles
        Fix_ParseParticles_split_forward_backward_Actions
        Fix_PopActions
        Fix_QtFragmentList_sorted_selection
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        Fix_Verbose_Codepatterns
        Fix_fitting_potentials
        Fixes
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        ForceAnnealing_oldresults
        ForceAnnealing_tocheck
        ForceAnnealing_with_BondGraph
        ForceAnnealing_with_BondGraph_continued
        ForceAnnealing_with_BondGraph_continued_betteresults
        ForceAnnealing_with_BondGraph_contraction-expansion
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        Ubuntu_1604_changes
        stable
      
      
        
          | 
            Last change
 on this file since 5f1d5b8 was             4eb4fe, checked in by Frederik Heber <heber@…>, 15 years ago           | 
        
        
          | 
             
"-e <db path>" not necessary anymore. 
 
Removed necessity of specifying path to databases (this was one check of molecuilder/test/testsuite.at which cannot be fulfilled anymore with boost::program_options) 
For this to work a great number of small changes have been necessary: 
 
class periodentafel: 
 
- all .db files merged into const char * arrays in elements_db.cpp
 - periodentafel rewritten:
 - FindElement(), AskElement() and EnterElement return element * const instead of const element * (i.e. the contents of the pointer is const (the element) not the pointer itself which is very vexatious (i.e. FindElement() yields const element * which can subsequently not be used for RemoveElement(), ...)
 - parsedElems is not needed anymore. Instead we operate on map elements directly
 - new unittest periodentafelTest which is made friend of periodentafel to be able to access private loading functions directly
 
 
A number of unit tests had to be changed (all that create elements during setUp() which is now unnecessary) 
 
Some of the analysis_bonds function's signatures were changed in the process: 
 
Finally, the respective tests are removed from molecuilder/tests/testsuite.at. 
 
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| Line |   | 
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| 1 | /*
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| 2 |  * analysisbondsunittest.hpp
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| 3 |  *
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| 4 |  *  Created on: Nov 7, 2009
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| 5 |  *      Author: heber
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| 6 |  */
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| 7 | 
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| 8 | #ifndef ANALYSISBONDSUNITTEST_HPP_
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| 9 | #define ANALYSISBONDSUNITTEST_HPP_
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| 10 | 
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| 11 | #include <cppunit/extensions/HelperMacros.h>
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| 12 | 
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| 13 | class BondGraph;
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| 14 | class element;
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| 15 | class molecule;
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| 16 | class periodentafel;
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| 17 | 
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| 18 | /********************************************** Test classes **************************************/
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| 19 | 
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| 20 | class AnalysisBondsTest : public CppUnit::TestFixture
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| 21 | {
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| 22 |     CPPUNIT_TEST_SUITE( AnalysisBondsTest) ;
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| 23 |     CPPUNIT_TEST ( GetMaxMinMeanBondCountTest );
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| 24 |     CPPUNIT_TEST ( MinMeanMaxBondDistanceBetweenElementsTest );
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| 25 |     CPPUNIT_TEST_SUITE_END();
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| 26 | 
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| 27 | public:
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| 28 |       void setUp();
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| 29 |       void tearDown();
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| 30 |       void GetMaxMinMeanBondCountTest();
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| 31 |       void MinMeanMaxBondDistanceBetweenElementsTest();
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| 32 | 
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| 33 | private:
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| 34 | 
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| 35 |       molecule *TestMolecule;
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| 36 |       const element *hydrogen;
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| 37 |       const element *carbon;
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| 38 | 
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| 39 |       BondGraph *BG;
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| 40 |       string *filename;
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| 41 | };
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| 42 | 
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| 43 | #endif /* ANALYSISBONDSUNITTEST_HPP_ */
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